mirror of
https://github.com/pfloos/quack
synced 2024-07-31 01:24:34 +02:00
47 lines
1.2 KiB
Fortran
47 lines
1.2 KiB
Fortran
subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
|
|
|
|
! Compute the HF individual energy in the unrestricted formalism
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nEns
|
|
double precision,intent(in) :: Pw(nBas,nBas,nspin)
|
|
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: Fx(:,:,:)
|
|
double precision,external :: trace_matrix
|
|
|
|
integer :: iEns
|
|
integer :: ispin
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: LZx(nspin)
|
|
double precision,intent(out) :: Ex(nspin,nEns)
|
|
|
|
! Compute HF exchange matrix
|
|
|
|
allocate(Fx(nBas,nBas,nspin))
|
|
|
|
do ispin=1,nspin
|
|
|
|
call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
|
|
|
|
LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin)))
|
|
|
|
do iEns=1,nEns
|
|
Ex(ispin,iEns) = - 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),Fx(:,:,ispin)))
|
|
end do
|
|
|
|
end do
|
|
|
|
|
|
end subroutine fock_exchange_individual_energy
|